N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide

C28H33FN6O2 — CID 156906754

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide (PubChem CID 156906754) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide
• PubChem CID: 156906754
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2CNNN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
• InChI: InChI=1S/C28H33FN6O2/c1-28(2,3)21-9-11-23(12-10-21)35(27(37)24-18-32-34-33-24)25(20-7-5-14-30-17-20)26(36)31-15-13-19-6-4-8-22(29)16-19/h4-12,14,16-17,24-25,32-34H,13,15,18H2,1-3H3,(H,31,36)
• InChIKey: XZGSIZZXTYZZBE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 98.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide (CID 156906754) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CNNN2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide?

The InChIKey is XZGSIZZXTYZZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-28(2,3)21-9-11-23(12-10-21)35(27(37)24-18-32-34-33-24)25(20-7-5-14-30-17-20)26(36)31-15-13-19-6-4-8-22(29)16-19/h4-12,14,16-17,24-25,32-34H,13,15,18H2,1-3H3,(H,31,36).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide has a molecular weight of 504.61 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]triazolidine-4-carboxamide is sourced from PubChem (CID 156906754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).